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	hartrees
Energy at 0K	-233.137959
Energy at 298.15K
HF Energy	-232.258809
Nuclear repulsion energy	186.879573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3033	20.98
2	A'	3103	2940	17.60
3	A'	3074	2912	39.65
4	A'	3051	2890	17.20
5	A'	3026	2866	30.60
6	A'	3024	2864	6.22
7	A'	1603	1518	2.90
8	A'	1585	1501	11.43
9	A'	1566	1484	6.10
10	A'	1550	1468	3.23
11	A'	1535	1454	1.15
12	A'	1463	1385	18.20
13	A'	1441	1365	12.43
14	A'	1356	1285	0.15
15	A'	1236	1171	24.43
16	A'	1165	1103	73.32
17	A'	1147	1086	30.78
18	A'	1058	1002	0.59
19	A'	969	918	11.00
20	A'	920	871	13.53
21	A'	436	413	1.28
22	A'	414	392	3.78
23	A'	186	176	2.69
24	A"	3117	2952	52.89
25	A"	3107	2943	42.76
26	A"	3080	2918	0.03
27	A"	3052	2891	36.87
28	A"	1574	1491	9.02
29	A"	1561	1479	10.98
30	A"	1349	1278	0.00
31	A"	1290	1222	1.56
32	A"	1217	1153	3.17
33	A"	1189	1126	0.00
34	A"	932	883	2.14
35	A"	785	743	3.53
36	A"	304	288	3.05
37	A"	203	192	0.92
38	A"	127	121	5.65
39	A"	104	99	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	-2.389	0.515	0.000
O2	-1.253	-0.380	0.000
C3	0.000	0.347	0.000
C4	1.122	-0.689	0.000
C5	2.501	-0.006	0.000
H6	-3.281	-0.113	0.000
H7	-2.399	1.158	0.891
H8	-2.399	1.158	-0.891
H9	0.076	0.992	0.890
H10	0.076	0.992	-0.890
H11	1.002	-1.323	-0.884
H12	1.002	-1.323	0.884
H13	2.618	0.626	0.888
H14	2.618	0.626	-0.888
H15	3.306	-0.746	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4470	2.3953	3.7122	4.9184	1.0908	1.0986	1.0986	2.6643	2.6643	3.9571	3.9571	5.0864	5.0864	5.8336
O2	1.4470		1.4487	2.3947	3.7725	2.0462	2.1148	2.1148	2.1074	2.1074	2.5984	2.5984	4.0962	4.0962	4.5735
C3	2.3953	1.4487		1.5276	2.5261	3.3135	2.6839	2.6839	1.1018	1.1018	2.1391	2.1391	2.7780	2.7780	3.4824
C4	3.7122	2.3947	1.5276		1.5390	4.4408	4.0742	4.0742	2.1712	2.1712	1.0944	1.0944	2.1802	2.1802	2.1849
C5	4.9184	3.7725	2.5261	1.5390		5.7835	5.1143	5.1143	2.7698	2.7698	2.1829	2.1829	1.0956	1.0956	1.0934
H6	1.0908	2.0462	3.3135	4.4408	5.7835		1.7856	1.7856	3.6449	3.6449	4.5374	4.5374	6.0110	6.0110	6.6178
H7	1.0986	2.1148	2.6839	4.0742	5.1143	1.7856		1.7818	2.4800	3.0533	4.5679	4.2091	5.0444	5.3487	6.0797
H8	1.0986	2.1148	2.6839	4.0742	5.1143	1.7856	1.7818		3.0533	2.4800	4.2091	4.5679	5.3487	5.0444	6.0797
H9	2.6643	2.1074	1.1018	2.1712	2.7698	3.6449	2.4800	3.0533		1.7805	3.0603	2.4937	2.5682	3.1234	3.7749
H10	2.6643	2.1074	1.1018	2.1712	2.7698	3.6449	3.0533	2.4800	1.7805		2.4937	3.0603	3.1234	2.5682	3.7749
H11	3.9571	2.5984	2.1391	1.0944	2.1829	4.5374	4.5679	4.2091	3.0603	2.4937		1.7677	3.0900	2.5318	2.5349
H12	3.9571	2.5984	2.1391	1.0944	2.1829	4.5374	4.2091	4.5679	2.4937	3.0603	1.7677		2.5318	3.0900	2.5349
H13	5.0864	4.0962	2.7780	2.1802	1.0956	6.0110	5.0444	5.3487	2.5682	3.1234	3.0900	2.5318		1.7751	1.7730
H14	5.0864	4.0962	2.7780	2.1802	1.0956	6.0110	5.3487	5.0444	3.1234	2.5682	2.5318	3.0900	1.7751		1.7730
H15	5.8336	4.5735	3.4824	2.1849	1.0934	6.6178	6.0797	6.0797	3.7749	3.7749	2.5349	2.5349	1.7730	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.624	O2	C1	H6	106.625
O2	C1	H7	111.624	O2	C1	H8	111.624
O2	C3	C4	107.106	O2	C3	H9	110.702
O2	C3	H10	110.702	C3	C4	C5	110.920
C3	C4	H11	108.198	C3	C4	H12	108.198
C4	C3	H9	110.274	C4	C3	H10	110.274
C4	C5	H13	110.559	C4	C5	H14	110.559
C4	C5	H15	111.063	C5	C4	H11	110.842
C5	C4	H12	110.842	H6	C1	H7	109.279
H6	C1	H8	109.279	H7	C1	H8	108.365
H9	C3	H10	107.804	H11	C4	H12	107.719
H13	C5	H14	108.201	H13	C5	H15	108.179
H14	C5	H15	108.179

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)

using model chemistry: M06-2X/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.312
2	O	-0.520
3	C	-0.095
4	C	-0.431
5	C	-0.583
6	H	0.213
7	H	0.178
8	H	0.178
9	H	0.175
10	H	0.175
11	H	0.216
12	H	0.216
13	H	0.194
14	H	0.194
15	H	0.205

	x	y	z	Total
	0.115	1.445	0.000	1.450
CHELPG
AIM
ESP

	x	y	z
x	8.047	-0.265	0.000
y	-0.265	5.943	0.000
z	0.000	0.000	5.827

<r²>	183.126
(<r²>)^1/2	13.532

All results from a given calculation for C4H10O (Methyl propyl ether)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)